Details of the Drug

General Information of Drug (ID: DMSDY2Z)

Drug Name

[3H]A-585539

Synonyms

[3H]A-585539; GTPL3974; SCHEMBL18833113

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

281.38

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H21N4+
IUPAC Name: 2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
Canonical SMILES: C[N+]1(CC2CC1CN2C3=NN=C(C=C3)C4=CC=CC=C4)C
InChI: InChI=1S/C17H21N4/c1-21(2)12-14-10-15(21)11-20(14)17-9-8-16(18-19-17)13-6-4-3-5-7-13/h3-9,14-15H,10-12H2,1-2H3/q+1
InChIKey: AKMKIDQMKPFYDJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-7 (CHRNA7)	TTLA931	ACHA7_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3974).
2	[3H]A-585539 [(1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane], a novel high-affinity alpha7 neuronal nicotinic... J Pharmacol Exp Ther. 2008 Jan;324(1):179-87.